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Resolution of apparent APW–OPW energy band differences in NaCl
Author(s) -
Melvin J. S.,
Smith T.
Publication year - 1972
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220490116
Subject(s) - pseudopotential , plane wave , energy (signal processing) , plane (geometry) , electronic band structure , resolution (logic) , band gap , computational physics , condensed matter physics , atomic physics , materials science , physics , mathematics , optics , geometry , quantum mechanics , computer science , artificial intelligence
The electron energy bands in NaCl have been calculated by the augmented plane wave (APW) method. Substantial agreement is obtained with earlier orthogonalized plane wave and empirical pseudopotential calculations. There are large differences from two earlier APW calculations in which, it is suggested, numerical problems may have been present.